Interplay of electronic correlations and chemical bonding in FeN\(_2\) under pressure

We report a theoretical study of the effects of electronic correlations, magnetic properties, and chemical bonding in the recently synthesized high-pressure orthorhombic phase of FeN\(_2\) using the DFT+dynamical mean-field theory approach. Our analysis documents a complex crystal-chemical behavior...

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Bibliographic Details
Published inarXiv.org
Main Author Leonov, I V
Format Paper
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 23.07.2024
Subjects
Antiferromagnetism
Bonding strength
Chemical bonds
Chemical synthesis
Correlation
Crystal field theory
Magnetic properties
Mean field theory
Orthorhombic phase
Pressure effects
Spin density waves
Valence
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Summary:We report a theoretical study of the effects of electronic correlations, magnetic properties, and chemical bonding in the recently synthesized high-pressure orthorhombic phase of FeN\(_2\) using the DFT+dynamical mean-field theory approach. Our analysis documents a complex crystal-chemical behavior of FeN\(_2\) characterized by the formation of a strongly covalent N-N bond with an unexpected valence state of Fe ions \(3+\) (paramagnetic ferric Fe\(^{3+}\) ions in the low-spin state), in agreement with available experimental data. Our results reveal weak (orbital-dependent) correlation effects, which are complicated by the possible emergence of multiple spin density wave states on a microscopic level. This suggests the importance of antiferromagnetic spin fluctuations to explain the properties of FeN\(_2\) under pressure.
ISSN:2331-8422
DOI:10.48550/arxiv.2407.16783